sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C8H17NO13S2 — CID 159005626

About sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 159005626) has the molecular formula C8H17NO13S2 and a molecular weight of 399.35 g/mol. Its IUPAC name is sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 159005626
• Molecular Formula: C8H17NO13S2
• Molecular Weight: 399.35 g/mol
• Exact Mass: 399.01
• IUPAC Name: sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=S(=O)(O)OS(=O)(=O)O
• InChI: InChI=1S/C8H15NO6.H2O7S2/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-8(2,3)7-9(4,5)6/h4-8,10,12-14H,2H2,1H3,(H,9,11);(H,1,2,3)(H,4,5,6)/t4-,5-,6+,7-,8?;/m1./s1
• InChIKey: JRWOQZXUDNSFGL-DBKUKYHUSA-N
• XLogP: -4.47
• TPSA: 237.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	399.35
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 159005626) is sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=S(=O)(O)OS(=O)(=O)O.

What is the InChIKey of sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is JRWOQZXUDNSFGL-DBKUKYHUSA-N. The full InChI is InChI=1S/C8H15NO6.H2O7S2/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-8(2,3)7-9(4,5)6/h4-8,10,12-14H,2H2,1H3,(H,9,11);(H,1,2,3)(H,4,5,6)/t4-,5-,6+,7-,8?;/m1./s1.

What are the key properties of sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 399.35 g/mol, XLogP of -4.47, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sulfo hydrogen sulfate;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 159005626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).